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Pa2Ga2Cu

Alexandria ALEX

Alex-ID: agm005948367 · Space group: C2/m (#12)

Basic Information

Formula
Pa2Ga2Cu
Alex-ID
agm005948367
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
201.61
ų
Cell a
4.2750
Å
Cell b
5.6314
Å
Cell c
9.3936
Å
α angle
77.53
°
β angle
76.85
°
γ angle
67.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa2Ga2Cu
Pa
4.00 · 40.0%
Ga
4.00 · 40.0%
Cu
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0407
eV/atom
Formation energy
-0.2008
eV/atom
Corrected total energy
-60.4396
eV
Raw total energy
-60.4396
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0180
eV
DOS at Fermi level
12.5650
Total magnetisation
-0.0083
μB

Additional Information

Prototype ID

AB2C2_228_spg12

Decomposition

PaGaCu Pa7Ga PaGa3

Computed at

2023-08-03 16:49:27.545578

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005948367).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005948367
data_agm005948367
_cell_length_a     4.27496
_cell_length_b     5.63144
_cell_length_c     9.39356
_cell_angle_alpha  77.53321
_cell_angle_beta   76.84728
_cell_angle_gamma  67.69347
_cell_volume       201.61489
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Pa1 Pa 0.08068 0.20324 0.63539 1.00000
  Pa2 Pa 0.80371 0.33232 0.06025 1.00000
  Pa3 Pa 0.91932 0.79676 0.36461 1.00000
  Pa4 Pa 0.19629 0.66768 0.93975 1.00000
  Ga1 Ga 0.62403 0.34852 0.40342 1.00000
  Ga2 Ga 0.49025 0.88286 0.13663 1.00000
  Ga3 Ga 0.37597 0.65148 0.59658 1.00000
  Ga4 Ga 0.50975 0.11714 0.86337 1.00000
  Cu1 Cu 0.22989 0.25622 0.28400 1.00000
  Cu2 Cu 0.77011 0.74378 0.71600 1.00000
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